3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate

C20H16N4O2 — CID 66829924

IUPAC3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate
SMILES[O-]c1c[n+](-c2cccc(CC(c3cccnc3)c3cccnc3)c2)no1
InChIInChI=1S/C20H16N4O2/c25-20-14-24(23-26-20)18-7-1-4-15(10-18)11-19(16-5-2-8-21-12-16)17-6-3-9-22-13-17/h1-10,12-14,19H,11H2
InChIKeyRYUOERWWQNNDIS-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.19
Rot. Bonds5

About 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate

3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate (PubChem CID 66829924) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate
PubChem CID66829924
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate
SMILES[O-]c1c[n+](-c2cccc(CC(c3cccnc3)c3cccnc3)c2)no1
InChIInChI=1S/C20H16N4O2/c25-20-14-24(23-26-20)18-7-1-4-15(10-18)11-19(16-5-2-8-21-12-16)17-6-3-9-22-13-17/h1-10,12-14,19H,11H2
InChIKeyRYUOERWWQNNDIS-UHFFFAOYSA-N
XLogP2.19
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,2-dipyridin-3-ylethyl)phenyl]pyridin-3-amine
CID 16662604
3-[2-(3-fluorophenyl)-2-phenylethyl]pyridine
CID 176898824
3-[1-bromo-2-(3-bromophenyl)ethyl]pyridine
CID 63018745
(1R)-2-phenyl-1-pyridin-3-ylethanol
CID 93312258
3-(3-chlorophenyl)-2-pyridin-3-ylpropan-1-amine
CID 83825270
3-[1-chloro-2-(3-chlorophenyl)ethyl]pyridine
CID 63016855
2-phenyl-1-pyridin-3-ylethanamine
CID 10352711
(1S)-2-phenyl-1-pyridin-3-ylethanamine
CID 93312491
3-[1-bromo-2-(3-chlorophenyl)ethyl]pyridine
CID 63018759
2,2-dipyridin-3-ylethanol
CID 57450821
3-[1-(2-benzyl-4-fluorophenyl)-2-pyridin-3-ylethyl]pyridine
CID 69287318
3-[1-(4-fluoro-2-pyridin-3-ylphenyl)-2-pyridin-3-ylethyl]pyridine
CID 66829378

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate (CID 66829924) is 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate is [O-]c1c[n+](-c2cccc(CC(c3cccnc3)c3cccnc3)c2)no1.
What is the InChIKey of 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate?
The InChIKey is RYUOERWWQNNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-20-14-24(23-26-20)18-7-1-4-15(10-18)11-19(16-5-2-8-21-12-16)17-6-3-9-22-13-17/h1-10,12-14,19H,11H2.
What are the key properties of 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate?
3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate has a molecular weight of 344.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dipyridin-3-ylethyl)phenyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 66829924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).